methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide

C31H62O4S3 — CID 159915125

IUPACmethylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide
SMILESCC1CCCCC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1.CC1CCS(=O)CC1.CC1CCSCC1
InChIInChI=1S/C7H14.C6H12O2S.C6H12OS.C6H12O.C6H12S/c1-7-5-3-2-4-6-7;1-6-2-4-9(7,8)5-3-6;1-6-2-4-8(7)5-3-6;2*1-6-2-4-7-5-3-6/h7H,2-6H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3
InChIKeyNXRIAHGCMSIMTB-UHFFFAOYSA-N
MW595.03 g/mol
LogP8.17
Rot. Bonds

About methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide

methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide (PubChem CID 159915125) has the molecular formula C31H62O4S3 and a molecular weight of 595.03 g/mol. Its IUPAC name is methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide.

Molecular Properties

Compound Namemethylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide
PubChem CID159915125
Molecular FormulaC31H62O4S3
Molecular Weight595.03 g/mol
Exact Mass594.38
IUPAC Namemethylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide
SMILESCC1CCCCC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1.CC1CCS(=O)CC1.CC1CCSCC1
InChIInChI=1S/C7H14.C6H12O2S.C6H12OS.C6H12O.C6H12S/c1-7-5-3-2-4-6-7;1-6-2-4-9(7,8)5-3-6;1-6-2-4-8(7)5-3-6;2*1-6-2-4-7-5-3-6/h7H,2-6H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3
InChIKeyNXRIAHGCMSIMTB-UHFFFAOYSA-N
XLogP8.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.03
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide?
The IUPAC name of methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide (CID 159915125) is methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide.
What is the SMILES notation for methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide?
The canonical SMILES for methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide is CC1CCCCC1.CC1CCOCC1.CC1CCS(=O)(=O)CC1.CC1CCS(=O)CC1.CC1CCSCC1.
What is the InChIKey of methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide?
The InChIKey is NXRIAHGCMSIMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H12O2S.C6H12OS.C6H12O.C6H12S/c1-7-5-3-2-4-6-7;1-6-2-4-9(7,8)5-3-6;1-6-2-4-8(7)5-3-6;2*1-6-2-4-7-5-3-6/h7H,2-6H2,1H3;6H,2-5H2,1H3;6H,2-5H2,1H3;2*6H,2-5H2,1H3.
What are the key properties of methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide?
methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide has a molecular weight of 595.03 g/mol, XLogP of 8.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;4-methyloxane;4-methylthiane;4-methylthiane 1,1-dioxide;4-methylthiane 1-oxide is sourced from PubChem (CID 159915125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).