(5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol

C16H28O2S3 — CID 103345120

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
SMILESCC1SCC(C(O)C2CCOC3(CCSCC3)C2)SC1C
InChIInChI=1S/C16H28O2S3/c1-11-12(2)21-14(10-20-11)15(17)13-3-6-18-16(9-13)4-7-19-8-5-16/h11-15,17H,3-10H2,1-2H3
InChIKeyQALKXTGUWJGXMX-UHFFFAOYSA-N
MW348.60 g/mol
LogP3.67
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol

(5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol (PubChem CID 103345120) has the molecular formula C16H28O2S3 and a molecular weight of 348.60 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
PubChem CID103345120
Molecular FormulaC16H28O2S3
Molecular Weight348.60 g/mol
Exact Mass348.13
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
SMILESCC1SCC(C(O)C2CCOC3(CCSCC3)C2)SC1C
InChIInChI=1S/C16H28O2S3/c1-11-12(2)21-14(10-20-11)15(17)13-3-6-18-16(9-13)4-7-19-8-5-16/h11-15,17H,3-10H2,1-2H3
InChIKeyQALKXTGUWJGXMX-UHFFFAOYSA-N
XLogP3.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol with MolForge

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Related Compounds

(3-methylcyclohexyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 79913976
1-oxa-9-thiaspiro[5.5]undecan-4-yl(piperidin-3-yl)methanol
CID 80559224
cyclopropyl-(5,6-dimethyl-1,4-dithian-2-yl)methanol
CID 103345165
2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
cyclobutyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79921485
1,9-dioxaspiro[5.5]undecan-4-yl(thian-2-yl)methanol
CID 80622914
(1,1-dioxothiolan-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 115336503
(1R)-2,2,2-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 113404900
(3-methyl-1,4-dithian-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 113299386
1-oxa-9-thiaspiro[5.5]undecan-4-yl(piperidin-2-yl)methanol
CID 106634585
2-ethylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79921924
3-(dimethylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-ol
CID 113291179

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol (CID 103345120) is (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol is CC1SCC(C(O)C2CCOC3(CCSCC3)C2)SC1C.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
The InChIKey is QALKXTGUWJGXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S3/c1-11-12(2)21-14(10-20-11)15(17)13-3-6-18-16(9-13)4-7-19-8-5-16/h11-15,17H,3-10H2,1-2H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol?
(5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol has a molecular weight of 348.60 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol is sourced from PubChem (CID 103345120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).