(2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol

C19H32S — CID 170251239

IUPAC(2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol
SMILESCCCC1(C)CC23CC4(CC(CS)C4C)C2C(C)C13C
InChIInChI=1S/C19H32S/c1-6-7-16(4)10-19-11-18(8-14(9-20)12(18)2)15(19)13(3)17(16,19)5/h12-15,20H,6-11H2,1-5H3
InChIKeyQKTPBHSIUFKVHK-UHFFFAOYSA-N
MW292.53 g/mol
LogP5.43
Rot. Bonds3

About (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol

(2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol (PubChem CID 170251239) has the molecular formula C19H32S and a molecular weight of 292.53 g/mol. Its IUPAC name is (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol.

Molecular Properties

Compound Name(2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol
PubChem CID170251239
Molecular FormulaC19H32S
Molecular Weight292.53 g/mol
Exact Mass292.22
IUPAC Name(2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol
SMILESCCCC1(C)CC23CC4(CC(CS)C4C)C2C(C)C13C
InChIInChI=1S/C19H32S/c1-6-7-16(4)10-19-11-18(8-14(9-20)12(18)2)15(19)13(3)17(16,19)5/h12-15,20H,6-11H2,1-5H3
InChIKeyQKTPBHSIUFKVHK-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R,6S)-6-ethyl-3,5,7,10-tetramethyltetracyclo[4.4.1.01,4.05,8]undecane
CID 163646390
1-ethyl-2-methyl-2-propylcyclopropan-1-ol
CID 123991242
1-butyl-2-methyl-1-propylcyclopropane
CID 123815284
3,3,4,5-tetramethyl-1-propylcyclohexan-1-amine
CID 66694583
1-ethyl-2-methyl-3-propylbicyclo[1.1.0]butane
CID 123467509
2,3-dimethyl-1,1-dipropylcyclobutane
CID 143150497
3-methyl-3-propylcyclobutan-1-ol
CID 176695385
[1,3,5-tripropyl-3,5-bis(sulfanylmethyl)cyclohexyl]methanethiol
CID 102497626
4-ethyl-1,2,3,6-tetramethyl-2-propylbicyclo[2.2.0]hexane
CID 123474375
2,3-dimethyl-2-propyloxetane
CID 89191195
2,3-dimethyl-2-propylaziridine
CID 123992321
1,1,2,5,5-pentamethyl-3-propylcyclohexane
CID 59420056

Frequently Asked Questions

What is the IUPAC name of (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol?
The IUPAC name of (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol (CID 170251239) is (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol.
What is the SMILES notation for (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol?
The canonical SMILES for (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol is CCCC1(C)CC23CC4(CC(CS)C4C)C2C(C)C13C.
What is the InChIKey of (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol?
The InChIKey is QKTPBHSIUFKVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32S/c1-6-7-16(4)10-19-11-18(8-14(9-20)12(18)2)15(19)13(3)17(16,19)5/h12-15,20H,6-11H2,1-5H3.
What are the key properties of (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol?
(2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol has a molecular weight of 292.53 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3',4',5'-tetramethyl-3'-propylspiro[cyclobutane-3,7'-tricyclo[4.2.0.01,4]octane]-1-yl)methanethiol is sourced from PubChem (CID 170251239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).