ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol

C17H36S2 — CID 143123686

IUPACethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol
SMILESCC.CCCC1C2CC(SCC)C(C2)C1CC.CS
InChIInChI=1S/C14H26S.C2H6.CH4S/c1-4-7-12-10-8-13(11(12)5-2)14(9-10)15-6-3;2*1-2/h10-14H,4-9H2,1-3H3;1-2H3;2H,1H3
InChIKeyZBISTQKXQIIAJQ-UHFFFAOYSA-N
MW304.61 g/mol
LogP6.16
Rot. Bonds5

About ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol

ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol (PubChem CID 143123686) has the molecular formula C17H36S2 and a molecular weight of 304.61 g/mol. Its IUPAC name is ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol.

Molecular Properties

Compound Nameethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol
PubChem CID143123686
Molecular FormulaC17H36S2
Molecular Weight304.61 g/mol
Exact Mass304.23
IUPAC Nameethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol
SMILESCC.CCCC1C2CC(SCC)C(C2)C1CC.CS
InChIInChI=1S/C14H26S.C2H6.CH4S/c1-4-7-12-10-8-13(11(12)5-2)14(9-10)15-6-3;2*1-2/h10-14H,4-9H2,1-3H3;1-2H3;2H,1H3
InChIKeyZBISTQKXQIIAJQ-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane;ethane
CID 143123665
5-butylsulfanyl-2-ethyl-3-methylbicyclo[2.2.1]heptane
CID 143123666
1-ethylsulfanyl-2-propylcyclobutane
CID 170100515
2-ethylsulfanyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 139492923
ethane;2-ethyladamantane
CID 91302679
S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate
CID 59745362
5-ethyl-6-(sulfanylmethyl)bicyclo[2.2.1]heptane-2-thiol
CID 126704695
2-(5,6-diethyl-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 59653751
2-(iodomethyl)-3-propylbicyclo[2.2.1]heptane
CID 134454213
5-ethyl-6-propylbicyclo[2.2.1]hept-2-ene
CID 154358020
3-methyl-2,4-dipropylbicyclo[3.1.0]hexane
CID 21354381
9-propyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 172560711

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol?
The IUPAC name of ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol (CID 143123686) is ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol.
What is the SMILES notation for ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol?
The canonical SMILES for ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol is CC.CCCC1C2CC(SCC)C(C2)C1CC.CS.
What is the InChIKey of ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol?
The InChIKey is ZBISTQKXQIIAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S.C2H6.CH4S/c1-4-7-12-10-8-13(11(12)5-2)14(9-10)15-6-3;2*1-2/h10-14H,4-9H2,1-3H3;1-2H3;2H,1H3.
What are the key properties of ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol?
ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol has a molecular weight of 304.61 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-5-ethylsulfanyl-2-propylbicyclo[2.2.1]heptane;methanethiol is sourced from PubChem (CID 143123686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).